3-[4-[(E)-2-(1H-indol-3-yl)ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
Formula:C18H19N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[4-[(E)-2-(1H-indol-3-yl)ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid is a drug-like molecule.
| MolName | 3-[4-[(E)-2-(1H-indol-3-yl)ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid |
| MolecularFormula | C18H19N2O3S |
| Smiles | OS(CCC[n+]1ccc(/C=C/c2c[nH]c3c2cccc3)cc1)(=O)=O |
| InChI | InChI=1S/C18H18N2O3S/c21-24(22,23)13-3-10-20-11-8-15(9-12-20)6-7-16-14-19-18-5-2-1-4-17(16)18/h1-2,4-9,11-12,14H,3,10,13H2,(H,21,22,23)/p+1 |
| InChIK | SFQMKMXTXUPOBD-UHFFFAOYSA-O |
| TotalMolweight | 343.426 |
| Molweight | 343.426 |
| MonoisotopicMass | 343.111638 |
| CLogP | -2.6084 |
| CLogS | -2.644 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 257.2 |
| Relative PSA | 0.22718 |
| PolarSurfaceArea | 82.42 |
| Druglikeness | -6.9105 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 5 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[4-[(E)-2-(1H-indol-3-yl)ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid | 2 - 3-[4-[(E)-2-(1H-indol-3-yl)ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
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